ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ no_equ_7 ✕ atom_E ✕ Dipole_val ✕ Calculator ✕ no_equ_6 ✕ no_equ_20 ✕ no_equ_19 ✕ no_equ_29 ✕ no_equ_11 ✕ Age ✕ no_equ_13 ✕ Mass ✕ plane_index ✕ no_equ_1 ✕ str_E ✕ no_equ_14 ✕ no_equ_16 ✕ no_equ_23 ✕ no_equ_21 ✕ ads_E ✕ no_equ_26 ✕ no_equ_10 ✕ no_equ_9 ✕ Magnetic moment ✕ no_equ_5 ✕ no_equ_12 ✕
1 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 -0.299 -2.989 vasp ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 - - - ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 13M ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 17285.869 100 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 -193.113 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 - - -2.222 - ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744 0.000 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165
2 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 -0.039 -0.069 vasp ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 - - - ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 13M ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 17285.869 100 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 -193.566 ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 - - -2.934 - ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653 -0.000 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632
3 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 -0.349 0.558 vasp ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 - - - ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 13M ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 17285.869 100 ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 -196.413 ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 - - -5.472 - ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278 0.000 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303
4 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 -1.248 0.431 vasp ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 - ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 13M ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 17285.869 100 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 -198.094 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 - ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 -6.254 - ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037 -0.000 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531
5 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 -3.124 0.356 vasp ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 - ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 - ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 13M ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 17285.869 100 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 -198.315 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 - - -4.599 - ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933 -0.000 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068
6 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 -1.533 0.473 vasp ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 - - - ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 13M ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 17285.869 100 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 -197.510 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 - - -5.385 - ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842 0.000 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372
7 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 -0.424 0.677 vasp ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 - - - ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 13M ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 17285.869 100 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 -195.280 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 - - - -4.264 - ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006 -0.000 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889
8 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 -0.025 -0.049 vasp ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 13M ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 17285.869 100 ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 -190.598 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 0.020 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 -0.000 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010